1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione

C18H23N6O2+ — CID 6965340

IUPAC1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C[NH+]3CCN(c4ccccc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H22N6O2/c1-21-16-15(17(25)22(2)18(21)26)19-14(20-16)12-23-8-10-24(11-9-23)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,19,20)/p+1
InChIKeyJLTUKUJXGCUQBI-UHFFFAOYSA-O
MW355.42 g/mol
LogP-1.13
Rot. Bonds3

About 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione

1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione (PubChem CID 6965340) has the molecular formula C18H23N6O2+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione
PubChem CID6965340
Molecular FormulaC18H23N6O2+
Molecular Weight355.42 g/mol
Exact Mass355.19
IUPAC Name1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C[NH+]3CCN(c4ccccc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H22N6O2/c1-21-16-15(17(25)22(2)18(21)26)19-14(20-16)12-23-8-10-24(11-9-23)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,19,20)/p+1
InChIKeyJLTUKUJXGCUQBI-UHFFFAOYSA-O
XLogP-1.13
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 6965338
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione
CID 7008459
8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 154797194
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 91947900
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 1496655
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-phenyloxane-4-carboxamide
CID 91948039
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113
2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653967

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione (CID 6965340) is 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C[NH+]3CCN(c4ccccc4)CC3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione?
The InChIKey is JLTUKUJXGCUQBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N6O2/c1-21-16-15(17(25)22(2)18(21)26)19-14(20-16)12-23-8-10-24(11-9-23)13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,19,20)/p+1.
What are the key properties of 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione has a molecular weight of 355.42 g/mol, XLogP of -1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione is sourced from PubChem (CID 6965340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).